Information card for entry 4108753

Structure parameters

• Formula: C64 H92 B20 K2 O4 P2 Ru2
• Calculated formula: C64 H92 B20 K2 O4 P2 Ru2
• SMILES: [B]123[BH]456[C]78([CH]9%10[BH]%11%121[BH]135[BH]356[BH]647[BH]489[BH]736[BH]%10%114[BH]%12157)C(C)(C)[c]13[cH]4[cH]5[cH]6[RuH]2145([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]36.[K]1[O](C)CC[O]1C
• Title of publication: Hydrogen-Mediated Metal-Carbon to Metal-Boron Bond Conversion in Metal-Carboranyl Complexes
• Authors of publication: Dongmei Liu; Li Dang; Yi Sun; Hoi-Shan Chan; Zhenyang Lin; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16103 - 16110
• a: 11.304 ± 0.0015 Å
• b: 12.7372 ± 0.0016 Å
• c: 14.1634 ± 0.0018 Å
• α: 77.41 ± 0.003°
• β: 68.633 ± 0.002°
• γ: 78.164 ± 0.003°
• Cell volume: 1835.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No